Author Topic: How to calculate the Solute or Solvent Center Voronoi Indices by OVITO script?  (Read 113 times)


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Hi! I am doing Simulation of the metallic glasses I want to anlyse the local Structure of the metallic glass. I want to compute solute and solvent centered VORONOI INDICES by OVITO Python script. How can I do this?

Constanze Kalcher

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with the help of the Voronoi analysis modifier you can compute the Voronoi indices of the Voronoi cell of each atom, which are stored as individual particle property.
Analogous to the procedure in the GUI, in a python script you would simply add the Voronoi analysis modifier to your pipeline and set the option "compute_indices=True".

Also, there is a ready-to-use code example in the manual which shows you how to calculate the distribution of Voronoi polyhedra in your metallic glass:

In order to distinguish between different particle types of the center atoms of each coordination polyhedron you can e.g. create a selection based on their particle type.